CID 440403

Ichiba acid

Structural Information

Molecular Formula
C8H7NO5
SMILES
CC1=NC=C(C(=C1O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)
InChIKey
LVJJEIJOKPHQOU-UHFFFAOYSA-N
Compound name
5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

90
Patents

197.03242 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03970 136.7
[M+Na]+ 220.02164 145.7
[M-H]- 196.02514 136.0
[M+NH4]+ 215.06624 152.8
[M+K]+ 235.99558 143.9
[M+H-H2O]+ 180.02968 131.1
[M+HCOO]- 242.03062 155.2
[M+CH3COO]- 256.04627 177.6
[M+Na-2H]- 218.00709 139.5
[M]+ 197.03187 136.9
[M]- 197.03297 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe